[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate

C14H17N3O2 — CID 141176426

IUPAC[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-17(2)10-13(11-6-4-3-5-7-11)19-14(18)12-8-9-15-16-12/h3-9,13H,10H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyOWMWTRQWIKJJSI-CYBMUJFWSA-N
MW259.31 g/mol
LogP1.87
Rot. Bonds5

About [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate

[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate (PubChem CID 141176426) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate
PubChem CID141176426
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate
SMILESCN(C)C[C@@H](OC(=O)c1ccn[nH]1)c1ccccc1
InChIInChI=1S/C14H17N3O2/c1-17(2)10-13(11-6-4-3-5-7-11)19-14(18)12-8-9-15-16-12/h3-9,13H,10H2,1-2H3,(H,15,16)/t13-/m1/s1
InChIKeyOWMWTRQWIKJJSI-CYBMUJFWSA-N
XLogP1.87
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(dimethylamino)-1-phenylethyl] 2-hydroxy-2,2-diphenylacetate
CID 24834806
phenyl 1H-pyrazole-5-carboperoxoate
CID 140563382
[2-(dimethylamino)-1-phenylethyl] 2-phenoxypropanoate;hydrochloride
CID 3065816
N-heptan-3-yl-N-phenyl-1H-pyrazole-5-carboxamide
CID 118695937
4-[methyl(1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 43172441
2-phenyl-3-(1H-pyrazole-5-carbonylamino)propanoic acid
CID 55128680
N-ethyl-N-methyl-1H-pyrazole-5-carboxamide
CID 70181889
N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 63398167
3-methoxypropyl 1H-pyrazole-5-carboxylate
CID 164717700
2-[hydroxy(sulfanyl)phosphinothioyl]oxy-N,N-dimethyl-2-phenylethanamine
CID 18978336
N-(3-amino-2-methylpropyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 63085438
N-iodo-N-phenyl-1H-pyrazole-5-carboxamide
CID 141098926

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate (CID 141176426) is [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate is CN(C)C[C@@H](OC(=O)c1ccn[nH]1)c1ccccc1.
What is the InChIKey of [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is OWMWTRQWIKJJSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(2)10-13(11-6-4-3-5-7-11)19-14(18)12-8-9-15-16-12/h3-9,13H,10H2,1-2H3,(H,15,16)/t13-/m1/s1.
What are the key properties of [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate?
[(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(dimethylamino)-1-phenylethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 141176426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).